5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

C28H26N2O4S — CID 10345317

IUPAC5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H26N2O4S/c31-26-13-7-12-23-24(26)14-15-27(25(23)19-35(32,33)22-10-5-2-6-11-22)34-28(18-30-17-16-29-20-30)21-8-3-1-4-9-21/h1-6,8-11,14-17,20,28H,7,12-13,18-19H2/t28-/m1/s1
InChIKeyNHOQIYPUWMAUQN-MUUNZHRXSA-N
MW486.59 g/mol
LogP5.20
Rot. Bonds8

About 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10345317) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10345317
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H26N2O4S/c31-26-13-7-12-23-24(26)14-15-27(25(23)19-35(32,33)22-10-5-2-6-11-22)34-28(18-30-17-16-29-20-30)21-8-3-1-4-9-21/h1-6,8-11,14-17,20,28H,7,12-13,18-19H2/t28-/m1/s1
InChIKeyNHOQIYPUWMAUQN-MUUNZHRXSA-N
XLogP5.20
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 10345317) is 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NHOQIYPUWMAUQN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26N2O4S/c31-26-13-7-12-23-24(26)14-15-27(25(23)19-35(32,33)22-10-5-2-6-11-22)34-28(18-30-17-16-29-20-30)21-8-3-1-4-9-21/h1-6,8-11,14-17,20,28H,7,12-13,18-19H2/t28-/m1/s1.
What are the key properties of 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 486.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10345317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).